N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 633281
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(c2cc(NC(=O)N3CC(c4ncncc4)CCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-7-17(12-19(15)26-11-3-5-20(26)27)24-21(28)25-10-2-4-16(13-25)18-8-9-22-14-23-18/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,24,28)
• InChIKey: IXZNJRXMGGRLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.513448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8004062
• LogD (pH = 7.4): 1.8004323
• Log P: 1.800433
• 摩尔折射率: 108.2045 cm^3
• 极化性: 40.391136 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.73
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3